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Cannabis sativa L. chemical compositions as potential plasmodium falciparum dihydrofolate reductase-thymidinesynthase enzyme inhibitors: An in silico study for drug development by Pham Minh Quan; Le Thi Thuy Huong; Tran Quoc Toan; Nguyen Phi Hung; Pham Hai Nam; Ngo Tuan Kiet; Nguyen Xuan Ha; Dang Thi Thanh Le; Ton Nu Thuy An; Pau Loke Show; Hai Ha Pham Thi is a Chemistry article available to read on EtoBox.

What is Cannabis sativa L. chemical compositions as potential plasmodium falciparum dihydrofolate reductase-thymidinesynthase enzyme inhibitors: An in silico study for drug development about?

Abstract This study contributes to anti-malarial research effort by conducting in silico assessment of 125 compounds originated from Cannabis sativa L. against plasmodium falciparum dihydrofolate reductase-thymidinesynthase (pfDHFR-TS) enzyme for potential inhibition activity. Drug-like and pharmacokinetic criteria were used to assess the drug-like properties of the studied compounds. AutoDock4.2.6 and AutoDock Vina software were used to calculate the possible binding pose of the studied compounds to pfDHFR-TS enzyme. The docking procedure was validated using two known inhibitors cycloguanil and WR99210. 65 out of 125 compounds violated no more than 2 of Lipinski’s rule of five and were sorted out as favorable for drug development. Amongst these 65 compounds, pharmacokinetic properties and toxicity evaluation identified 60 compounds that meet the criteria of drug-like properties and were subjected to further docking studies. Docking outcomes identified 10 compounds including compounds 4, 9, 19, 22, 23, 25, 30, 42, 43, and 59 as potential candidates for inhibiting the function of pfDHFR-TS at the active site through hydrogen bonds with Ile14, Asp54, and Ile 164 residues. Compound 9

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Author

Pham Minh Quan; Le Thi Thuy Huong; Tran Quoc Toan; Nguyen Phi Hung; Pham Hai Nam; Ngo Tuan Kiet; Nguyen Xuan Ha; Dang Thi Thanh Le; Ton Nu Thuy An; Pau Loke Show; Hai Ha Pham Thi

Publisher

Walter de Gruyter GmbH

Published

2021

Language

EN

Field

Chemistry (Physical Sciences)